5-[[(2-bromanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]methyl]-2-methoxy-benzoic acid

Systemtic Name: 5-[[(2-bromanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]methyl]-2-methoxy-benzoic acid Openeye Name: 5-[[(2-bromo-5-pyrrolidin-1-ylsulfonyl-benzoyl)amino]methyl]-2-methoxy-benzoic acid CAS Name: 5-[[[[2-bromo-5-(1-pyrrolidinylsulfonyl)phenyl]-oxomethyl]amino]methyl]-2-methoxybenzoic acid IUPAC Name: 5-[[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-2-methoxybenzoic acid Traditional Name: 5-[[(2-bromo-5-pyrrolidinosulfonyl-benzoyl)amino]methyl]-2-methoxy-benzoic acid Formula: C20H21BrN2O6S MolecularWeight: 497.35954

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCC3)Br)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCC3)Br)C(=O)O

InChI

InChI=1S/C20H21BrN2O6S/c1-29-18-7-4-13(10-16(18)20(25)26)12-22-19(24)15-11-14(5-6-17(15)21)30(27,28)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,24)(H,25,26)